2-[(5-amino-1-methylpyrazole-4-carbonyl)amino]-5-fluorobenzoic acid

C12H11FN4O3 — CID 82546156

IUPAC2-[(5-amino-1-methylpyrazole-4-carbonyl)amino]-5-fluorobenzoic acid
SMILESCn1ncc(C(=O)Nc2ccc(F)cc2C(=O)O)c1N
InChIInChI=1S/C12H11FN4O3/c1-17-10(14)8(5-15-17)11(18)16-9-3-2-6(13)4-7(9)12(19)20/h2-5H,14H2,1H3,(H,16,18)(H,19,20)
InChIKeyKINWRJXEUSJYEC-UHFFFAOYSA-N
MW278.24 g/mol
LogP1.09
Rot. Bonds3

About 2-[(5-amino-1-methylpyrazole-4-carbonyl)amino]-5-fluorobenzoic acid

2-[(5-amino-1-methylpyrazole-4-carbonyl)amino]-5-fluorobenzoic acid (PubChem CID 82546156) has the molecular formula C12H11FN4O3 and a molecular weight of 278.24 g/mol. Its IUPAC name is 2-[(5-amino-1-methylpyrazole-4-carbonyl)amino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(5-amino-1-methylpyrazole-4-carbonyl)amino]-5-fluorobenzoic acid
PubChem CID82546156
Molecular FormulaC12H11FN4O3
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC Name2-[(5-amino-1-methylpyrazole-4-carbonyl)amino]-5-fluorobenzoic acid
SMILESCn1ncc(C(=O)Nc2ccc(F)cc2C(=O)O)c1N
InChIInChI=1S/C12H11FN4O3/c1-17-10(14)8(5-15-17)11(18)16-9-3-2-6(13)4-7(9)12(19)20/h2-5H,14H2,1H3,(H,16,18)(H,19,20)
InChIKeyKINWRJXEUSJYEC-UHFFFAOYSA-N
XLogP1.09
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-Pyrazolylbenzoic acid
CID 4738383
methyl 2-{[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}benzoate
CID 831891
4-{[(1,5-dimethyl-1H-pyrazol-4-yl)carbonyl]amino}benzoic acid
CID 3239547
2-[[(4-Methyl-1-pyrazolyl)-oxomethyl]amino]benzoic acid methyl ester
CID 971039
2-(3-(1-phenyl-1H-pyrazol-3-yl)propanamido)benzoicacid
CID 46890163
2-(3-(1-phenyl-1H-pyrazol-4-yl)propanamido)benzoicacid
CID 46890164
2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}benzoic acid
CID 572920
4-(3-Acetamido-4-cyanopyrazol-1-yl)benzoic acid
CID 59477952
N-(1,3-Dimethyl-5-pyrazolyl)anthranilic acid
CID 615796
3-(1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-ylamino)-4-methylbenzoic acid
CID 45267493
4,5-Difluoro-2-[[6-(1-methylpyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid
CID 169907251
2-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoic acid
CID 700538

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1-methylpyrazole-4-carbonyl)amino]-5-fluorobenzoic acid?
The IUPAC name of 2-[(5-amino-1-methylpyrazole-4-carbonyl)amino]-5-fluorobenzoic acid (CID 82546156) is 2-[(5-amino-1-methylpyrazole-4-carbonyl)amino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[(5-amino-1-methylpyrazole-4-carbonyl)amino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[(5-amino-1-methylpyrazole-4-carbonyl)amino]-5-fluorobenzoic acid is Cn1ncc(C(=O)Nc2ccc(F)cc2C(=O)O)c1N.
What is the InChIKey of 2-[(5-amino-1-methylpyrazole-4-carbonyl)amino]-5-fluorobenzoic acid?
The InChIKey is KINWRJXEUSJYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3/c1-17-10(14)8(5-15-17)11(18)16-9-3-2-6(13)4-7(9)12(19)20/h2-5H,14H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[(5-amino-1-methylpyrazole-4-carbonyl)amino]-5-fluorobenzoic acid?
2-[(5-amino-1-methylpyrazole-4-carbonyl)amino]-5-fluorobenzoic acid has a molecular weight of 278.24 g/mol, XLogP of 1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1-methylpyrazole-4-carbonyl)amino]-5-fluorobenzoic acid is sourced from PubChem (CID 82546156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).